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Article

Hierarchy of simulation models in predicting structure and energetics of the Src SH2 domain binding to tyrosyl phosphopeptides.

Journal of medicinal chemistry - 3 Jan 2002

Verkhivker Gennady M, Bouzida Djamal, Gehlhaar Daniel K, Rejto Paul A, Schaffer Lana, Arthurs Sandra, Colson Anthony B, Freer Stephan T, Larson Veda, Luty Brock A, Marrone Tami, Rose Peter W

Abstract excerpt

Structure and energetics of the Src Src Homology 2 (SH2) domain binding with the recognition phosphopeptide pYEEI and its mutants are studied by a hierarchical computational approach. The proposed structure prediction strategy includes equilibrium sampling of the peptide conformational space by simulated tempering dynamics with the simplified, knowledge-based energy function, followed by structural clustering of...

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Methodology Data sources Editorial policy Privacy Delete account & data About Contact Helena Bioinformatics

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Identifiers

PMID: 11754580
DOI: 10.1021/jm0101141

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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